2-(2-chloro-4-fluorophenoxymethyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 840750
• Molecular Formular: C17H17ClFN3O4
• Molecular Mass: 381.7859832
• Monoisotopic Mass: 381.08916194
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O4/c1-2-22-7-11(6-16(22)23)20-17(24)13-8-26-15(21-13)9-25-14-4-3-10(19)5-12(14)18/h3-5,8,11H,2,6-7,9H2,1H3,(H,20,24)
• InChIKey: FVVVRQFBQIAKDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenoxymethyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(2-chloro-4-fluorophenoxymethyl)-N-(1-ethyl-5-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3143835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3624743
• LogD (pH = 7.4): 1.3624698
• Log P: 1.3624744
• Molar Refractivity: 90.6439 cm^3
• Polarizability: 34.58767 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.34
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6